Re: [Ifeffit] Strategy to obtain cofigurationally averaged EXAFS from MD simulations

Calculations of EXAFS averaged over an atomic configuration which may include up to a few tens of thousands atoms was implemented into the PMCProfile code for reverse Monte Carlo refinement of atomic configuration. Application of this approach to perovskite-like crystals was published in Krayzman, Levin et al. J. Appl. Cryst. 42, 867-877 (2009). The code and service routines can be downloaded from the NIST web-site http://www.nist.gov/mml/ceramics/structure_determination/rmcprofile-utilitie... Victor Krayzman Ceramics Division. MML. NIST victor.krayzman@nist.gov .